program fci_zmq implicit none integer :: i,k logical, external :: detEq double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) integer :: N_st, degree integer(bit_kind) :: chk N_st = N_states allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) pt2 = 1.d0 diag_algorithm = "Lapack" if (N_det > N_det_max) then call diagonalize_CI call save_wavefunction psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = N_det_max soft_touch N_det psi_det psi_coef call diagonalize_CI call save_wavefunction print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 print *, 'E = ', CI_energy print *, 'E+PT2 = ', CI_energy+pt2 print *, '-----' endif double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states) double precision :: E_CI_before(N_states) integer :: n_det_before print*,'Beginning the selection ...' E_CI_before = CI_energy do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) n_det_before = N_det ! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call ZMQ_selection(max(1024-N_det, N_det), pt2) PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted if (N_det > N_det_max) then psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = N_det_max soft_touch N_det psi_det psi_coef endif call diagonalize_CI call save_wavefunction ! chk = 0_8 ! do i=1, N_det ! do k=1, N_int ! chk = xor(psi_det(k,1,i), chk) ! chk = xor(psi_det(k,2,i), chk) ! end do ! end do ! print *, "CHK ", chk print *, 'N_det = ', N_det print *, 'N_states = ', N_states do k = 1, N_states print*,'State ',k print *, 'PT2 = ', pt2(k) print *, 'E = ', CI_energy(k) print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) enddo print *, '-----' E_CI_before = CI_energy if(N_states.gt.1)then print*,'Variational Energy difference' do i = 2, N_states print*,'Delta E = ',CI_energy(i) - CI_energy(1) enddo endif if(N_states.gt.1)then print*,'Variational + perturbative Energy difference' do i = 2, N_states print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1)) enddo endif E_CI_before = CI_energy call ezfio_set_full_ci_energy(CI_energy) enddo N_det = min(N_det_max,N_det) touch N_det psi_det psi_coef call diagonalize_CI ! if(do_pt2_end)then ! print*,'Last iteration only to compute the PT2' ! threshold_selectors = 1.d0 ! threshold_generators = 0.999d0 ! call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) ! ! print *, 'Final step' ! print *, 'N_det = ', N_det ! print *, 'N_states = ', N_states ! print *, 'PT2 = ', pt2 ! print *, 'E = ', CI_energy ! print *, 'E+PT2 = ', CI_energy+pt2 ! print *, '-----' ! call ezfio_set_full_ci_energy_pt2(CI_energy+pt2) ! endif call save_wavefunction end subroutine ZMQ_selection(N, pt2) use f77_zmq use selection_types implicit none character*(512) :: task integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer, intent(in) :: N type(selection_buffer) :: b integer :: i integer, external :: omp_get_thread_num double precision, intent(out) :: pt2(N_states) provide nproc provide ci_electronic_energy call new_parallel_job(zmq_to_qp_run_socket,"selection") call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy)) call zmq_set_running(zmq_to_qp_run_socket) call create_selection_buffer(N, N*2, b) do i= N_det_generators, 1, -1 write(task,*) i, N call add_task_to_taskserver(zmq_to_qp_run_socket,task) end do !$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built) i = omp_get_thread_num() if (i==0) then call selection_collector(b, pt2) else call selection_dressing_slave_inproc(i) endif !$OMP END PARALLEL call end_parallel_job(zmq_to_qp_run_socket, 'selection') call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN call copy_H_apply_buffer_to_wf() end subroutine subroutine selection_dressing_slave_inproc(i) implicit none integer, intent(in) :: i call selection_slaved(1,i) end